1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one

C21H26N4O2 — CID 177023419

IUPAC1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](c2cc(/C=C(\N)c3ccccc3O)c(N)[nH]2)CC[C@H]1C
InChIInChI=1S/C21H26N4O2/c1-3-20(27)25-12-14(9-8-13(25)2)18-11-15(21(23)24-18)10-17(22)16-6-4-5-7-19(16)26/h3-7,10-11,13-14,24,26H,1,8-9,12,22-23H2,2H3/b17-10-/t13-,14+/m1/s1
InChIKeySRXGZINQONSGAO-GBDGVFCESA-N
MW366.47 g/mol
LogP3.04
Rot. Bonds4

About 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 177023419) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID177023419
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](c2cc(/C=C(\N)c3ccccc3O)c(N)[nH]2)CC[C@H]1C
InChIInChI=1S/C21H26N4O2/c1-3-20(27)25-12-14(9-8-13(25)2)18-11-15(21(23)24-18)10-17(22)16-6-4-5-7-19(16)26/h3-7,10-11,13-14,24,26H,1,8-9,12,22-23H2,2H3/b17-10-/t13-,14+/m1/s1
InChIKeySRXGZINQONSGAO-GBDGVFCESA-N
XLogP3.04
TPSA108.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]prop-2-en-1-one
CID 177023579
1-[(1S)-2-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
CID 177023240
4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]piperidine-1-carbaldehyde;prop-1-ene
CID 177022871
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(3-fluoropyrrolidin-1-yl)prop-2-en-1-one
CID 177022767
2-[(Z)-1-amino-2-(2-amino-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(2-azaspiro[3.3]heptan-2-yl)prop-2-en-1-one
CID 177023113
1-[2-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 177023514
2-[(Z)-1-amino-2-[2-amino-5-[(3S)-1-hydroxypentan-3-yl]-1H-pyrrol-3-yl]ethenyl]phenol;prop-2-enamide
CID 177024025
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-chloro-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177022895
1-[3-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-bromo-1H-pyrrol-2-yl]pyrrolidin-1-yl]prop-2-en-1-one;methanol
CID 177023263
1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol
CID 177024002
2-[(Z)-1-amino-2-[2-amino-4-methyl-5-(1-methylpyrrolidin-3-yl)-1H-pyrrol-3-yl]ethenyl]phenol;ethane;prop-2-enal
CID 177023703
2-[(Z)-1-amino-2-(2-amino-4-bromo-5-methyl-1H-pyrrol-3-yl)ethenyl]phenol;1-(azetidin-1-yl)prop-2-en-1-one
CID 177023819

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 177023419) is 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](c2cc(/C=C(\N)c3ccccc3O)c(N)[nH]2)CC[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is SRXGZINQONSGAO-GBDGVFCESA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-20(27)25-12-14(9-8-13(25)2)18-11-15(21(23)24-18)10-17(22)16-6-4-5-7-19(16)26/h3-7,10-11,13-14,24,26H,1,8-9,12,22-23H2,2H3/b17-10-/t13-,14+/m1/s1.
What are the key properties of 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 366.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1H-pyrrol-2-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).